[(3-ethoxy-4-methoxyphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase ID: 578406
• Molecular Formular: C20H29N5O3S
• Molecular Mass: 419.54096
• Monoisotopic Mass: 419.19911081
• SMILES: c1(nnn(c1)CCN(Cc1cc(c(cc1)OC)OCC)C)C(=O)N1CCSCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(CCn1nnc(c1)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C20H29N5O3S/c1-4-28-19-13-16(5-6-18(19)27-3)14-23(2)7-8-25-15-17(21-22-25)20(26)24-9-11-29-12-10-24/h5-6,13,15H,4,7-12,14H2,1-3H3
• InChIKey: JEWQSXPQGUQQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethoxy-4-methoxyphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC Traditional name: [(3-ethoxy-4-methoxyphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• Synonyms: (3-ethoxy-4-methoxybenzyl)methyl{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6169946
• LogD (pH = 7.4): 1.1471184
• Log P: 1.8498147
• Molar Refractivity: 127.485 cm^3
• Polarizability: 44.109447 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.69
• LOG S: -2.61
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6